[CPMD-list] About the "MT_GI_BLYP" and "MT_BLYP"

[Axel Kohlmeyer]

On Sun, 1 Apr 2007, liu liuxiandong wrote:

LL> Dear all,

dear liu,

LL>  I want to simulate the materials composed of Al and O using the "MT-BLYP"
LL> potentials. I find the "O_MT_BLYP" file, and I cannot find the file like
LL> "AL_MT_BLYP", but "AL_MT_GIA_BLYP" instead. Is it appropriate to use

in principle, yes. the creation of (good) pseudopotentials is mostly
considered some kind of a black art and thus only few people do it,
yet they tend to have different naming conventions, especially, if you
have multiple variations of a given pseudopotential. 

generally, there are two major rules wrt to the selection of 
pseudopotentials. 1) you have to make sure that the files are
consistent with the functional that you want to use (which is
the case here) and 2) that the pseudopotentials are transfereable
to your system. the latter is not always obvious, so you have to
run some tests with small but representative compounds to see
whethere the pseudopotentials can represet the geometry and 
(valence) electronic structure of those compound well eneough.

similar questions have been asked and answered quite a few times,
so i suggest you dig a little bit through the mailing list archives
for more informations.

cheers,
   axel.

LL> these pseudopotentials in the same simulation? And how can I find some
LL> background knowledge about this?
LL> 
LL> 
LL> Thanks for your suggestions.
LL> 
LL> BEST,
LL> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.